3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine

C21H28N6OS — CID 111513992

IUPAC3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1cccs1)N(C)CCOc1ccccc1
InChIInChI=1S/C21H28N6OS/c1-3-20-25-24-17-27(20)12-11-22-21(23-16-19-10-7-15-29-19)26(2)13-14-28-18-8-5-4-6-9-18/h4-10,15,17H,3,11-14,16H2,1-2H3,(H,22,23)
InChIKeyNKWPRLKKJPUVKB-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.06
Rot. Bonds10

About 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine

3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111513992) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111513992
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1cccs1)N(C)CCOc1ccccc1
InChIInChI=1S/C21H28N6OS/c1-3-20-25-24-17-27(20)12-11-22-21(23-16-19-10-7-15-29-19)26(2)13-14-28-18-8-5-4-6-9-18/h4-10,15,17H,3,11-14,16H2,1-2H3,(H,22,23)
InChIKeyNKWPRLKKJPUVKB-UHFFFAOYSA-N
XLogP3.06
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111513991
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine
CID 111511174
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine
CID 111513958
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111514365
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111273137
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine
CID 111517159
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111514789
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine
CID 111517264
2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111511146
1,2-dibenzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111492611
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111520704
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-pyrimidin-2-yl-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111512403

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine (CID 111513992) is 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine is CCc1nncn1CCN/C(=N\Cc1cccs1)N(C)CCOc1ccccc1.
What is the InChIKey of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is NKWPRLKKJPUVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-3-20-25-24-17-27(20)12-11-22-21(23-16-19-10-7-15-29-19)26(2)13-14-28-18-8-5-4-6-9-18/h4-10,15,17H,3,11-14,16H2,1-2H3,(H,22,23).
What are the key properties of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine?
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 412.56 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111513992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).